ID: ALA73007

Max Phase: Preclinical

Molecular Formula: C9H11N3S2

Molecular Weight: 225.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS/C(S)=N/N=C(\C)c1ccccn1

Standard InChI:  InChI=1S/C9H11N3S2/c1-7(11-12-9(13)14-2)8-5-3-4-6-10-8/h3-6H,1-2H3,(H,12,13)/b11-7+

Standard InChI Key:  IFRMECQLFGLWCS-YRNVUSSQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 225.34

Molecular Weight (Monoisotopic): 225.0394

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 37.61

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.00

CX Basic pKa: 2.65

CX LogP: 2.43

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.36

Np Likeness Score: -1.07

References

1. Bharti N, Maurya MR, Naqvi F, Azam A..  (2000)  Synthesis and antiamoebic activity of new cyclooctadiene ruthenium(II) complexes with 2-acetylpyridine and benzimidazole derivatives.,  10  (20): [PMID:11055329] [10.1016/s0960-894x(00)00446-7]

2. Greenbaum DC, Mackey Z, Hansell E, Doyle P, Gut J, Caffrey CR, Lehrman J, Rosenthal PJ, McKerrow JH, Chibale K..  (2004)  Synthesis and structure-activity relationships of parasiticidal thiosemicarbazone cysteine protease inhibitors against Plasmodium falciparum, Trypanosoma brucei, and Trypanosoma cruzi.,  47  (12): [PMID:15163200] [10.1021/jm030549j]

3. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P..  (2013)  Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis.,  56  (14): [PMID:23611656] [10.1021/jm301424d]

4. Bhattacharjee A, Sinha A, Ratia K, Yin L, Delgado-Rivera L, Petukhov PA, Thatcher GRJ, Wardrop DJ..  (2017)  2-Arylidene Hydrazinecarbodithioates as Potent, Selective Inhibitors of Cystathionine γ-Lyase (CSE).,  8  (12): [PMID:29259741] [10.1021/acsmedchemlett.7b00313]

Source

Source(1):

• Scientific Literature